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Nd4YTh3Sb8

Alexandria ALEX

Alex-ID: agm045122292 · Space group: R-3m (#166)

Basic Information

Formula
Nd4YTh3Sb8
Alex-ID
agm045122292
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
516.85
ų
Cell a
9.0103
Å
Cell b
9.0103
Å
Cell c
9.0103
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4YTh3Sb8
Nd
4.00 · 25.0%
Y
1.00 · 6.3%
Th
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.0933
eV/atom
Corrected total energy
-98.2910
eV
Raw total energy
-98.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdThSb2 Y3ThSb4 Nd3ThSb4

Computed at

2024-12-06 11:22:12

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045122292).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm045122292
data_agm045122292
_cell_length_a     9.01032
_cell_length_b     9.01032
_cell_length_c     9.01032
_cell_angle_alpha  59.96543
_cell_angle_beta   59.96543
_cell_angle_gamma  59.96543
_cell_volume       516.85001
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.75291 0.75291 0.24813 1.00000
  Sb2 Sb 0.75291 0.24813 0.75291 1.00000
  Sb3 Sb 0.74974 0.74974 0.74974 1.00000
  Sb4 Sb 0.24813 0.75291 0.75291 1.00000
  Sb5 Sb 0.75187 0.24709 0.24709 1.00000
  Sb6 Sb 0.25026 0.25026 0.25026 1.00000
  Sb7 Sb 0.24709 0.75187 0.24709 1.00000
  Sb8 Sb 0.24709 0.24709 0.75187 1.00000
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